(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride

C10H12Cl2N2O — CID 171260112

IUPAC(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1cc([C@@H](N)CC#N)ccc1Cl.Cl
InChIInChI=1S/C10H11ClN2O.ClH/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12;/h2-3,6,9H,4,13H2,1H3;1H/t9-;/m0./s1
InChIKeySIESKDBTKGOTHL-FVGYRXGTSA-N
MW247.12 g/mol
LogP2.68
Rot. Bonds3

About (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride (PubChem CID 171260112) has the molecular formula C10H12Cl2N2O and a molecular weight of 247.12 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
PubChem CID171260112
Molecular FormulaC10H12Cl2N2O
Molecular Weight247.12 g/mol
Exact Mass246.03
IUPAC Name(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1cc([C@@H](N)CC#N)ccc1Cl.Cl
InChIInChI=1S/C10H11ClN2O.ClH/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12;/h2-3,6,9H,4,13H2,1H3;1H/t9-;/m0./s1
InChIKeySIESKDBTKGOTHL-FVGYRXGTSA-N
XLogP2.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
(3R)-3-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 131168095
(1R)-1-(4-chloro-3-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171211117
(1R)-1-(4-chloro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211107
(4S)-4-amino-4-(4-chloro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171230755
(1R)-1-(4-chloro-3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171211119

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride (CID 171260112) is (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride is COc1cc([C@@H](N)CC#N)ccc1Cl.Cl.
What is the InChIKey of (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride?
The InChIKey is SIESKDBTKGOTHL-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11ClN2O.ClH/c1-14-10-6-7(2-3-8(10)11)9(13)4-5-12;/h2-3,6,9H,4,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride has a molecular weight of 247.12 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).